1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid

C16H25NO6 — CID 135291221

IUPAC1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCC(C(C)C)OC(O)(C(=O)N2CCCC2C(=O)O)C1=O
InChIInChI=1S/C16H25NO6/c1-9(2)12-7-6-10(3)13(18)16(22,23-12)15(21)17-8-4-5-11(17)14(19)20/h9-12,22H,4-8H2,1-3H3,(H,19,20)
InChIKeyXHAYVVONLJNKAI-UHFFFAOYSA-N
MW327.38 g/mol
LogP0.79
Rot. Bonds3

About 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid

1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 135291221) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID135291221
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCC(C(C)C)OC(O)(C(=O)N2CCCC2C(=O)O)C1=O
InChIInChI=1S/C16H25NO6/c1-9(2)12-7-6-10(3)13(18)16(22,23-12)15(21)17-8-4-5-11(17)14(19)20/h9-12,22H,4-8H2,1-3H3,(H,19,20)
InChIKeyXHAYVVONLJNKAI-UHFFFAOYSA-N
XLogP0.79
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 121479909
1-[methyl-(2-methylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55004724
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2R)-1-(2-propan-2-ylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 79014107
(2R)-1-(4-ethylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78925392
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
(2S)-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28510076
1-(2,3-dihydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 56605024
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 135291221) is 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1CCC(C(C)C)OC(O)(C(=O)N2CCCC2C(=O)O)C1=O.
What is the InChIKey of 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XHAYVVONLJNKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-9(2)12-7-6-10(3)13(18)16(22,23-12)15(21)17-8-4-5-11(17)14(19)20/h9-12,22H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid?
1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135291221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).